Geometry & MOs

Info

ID:	295105
PubChem CID:	117517537
Reduced:	BrNOC18H22 (1)
Stoich.:	ABCD18E22 (1)
Weight, g/mol:	348.114378
ΔH_f, kcal/mol:	-18.35
Dipole, Da:	4.52
IP(EA), eV:	-8.72(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-methoxy-2-(thian-3-yloxy)phenyl]-1-methylpyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C2C=C(C=CC2=C1)Br)C3(CCCCC3)CN

DOS

IR

Vibrations